Mrv0541 05061306252D          

 25 26  0  0  0  0            999 V2000
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  6  2  0  0  0  0
  9  4  1  0  0  0  0
 10  8  1  0  0  0  0
 13  6  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM005386

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(OC)=C(CNC(=O)C(=O)NCCC2=CC=CC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H21N3O4/c1-24-15-7-6-13(16(11-15)25-2)12-21-18(23)17(22)20-10-8-14-5-3-4-9-19-14/h3-7,9,11H,8,10,12H2,1-2H3,(H,20,22)(H,21,23)

> <INCHI_KEY>
HETCYFFYGYGQSP-UHFFFAOYSA-N

> <FORMULA>
C18H21N3O4

> <MOLECULAR_WEIGHT>
343.377

> <EXACT_MASS>
343.153206175

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.75141633548613

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2,4-dimethoxyphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

> <ALOGPS_LOGP>
1.54

> <JCHEM_LOGP>
0.8041312376666667

> <ALOGPS_LOGS>
-3.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.139723432800196

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.968484491721153

> <JCHEM_PKA_STRONGEST_BASIC>
4.545168910018071

> <JCHEM_POLAR_SURFACE_AREA>
89.55000000000001

> <JCHEM_REFRACTIVITY>
92.04829999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2,4-dimethoxyphenyl)methyl]-N'-[2-(pyridin-2-yl)ethyl]ethanediamide

> <JCHEM_VEBER_RULE>
0

> <NAME>
N1-(2,4-DIMETHOXYBENZYL)-N2-(2-(PYRIDIN-2-YL) ETHYL)OXALAMIDE

> <CAS>
745047-53-4

$$$$